The rise of automated curiosity-driven discoveries in chemistry
Latimah Bustillo, Teodoro Laino, Tiago Rodrigues
Abstract
, higher predictive confidence. In this perspective, we build on current trends that suggest a future in which ML could be just as beneficial in exploring uncharted search spaces through simulated curiosity. We discuss how low and 'negative' data can catalyse one-/few-shot learning, and how the broader use of curious ML and novelty detection algorithms can propel the next wave of chemical discoveries. We anticipate that ML for curiosity-driven research will help the community overcome potentially biased assumptions and uncover unexpected findings in the chemical sciences at an accelerated pace.
Topics & Concepts
CuriosityNoveltyPaceComputer sciencePerspective (graphical)Data scienceArtificial intelligencePsychologyGeographyGeodesySocial psychologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies